MMsINC Database Search


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MMsINC code: MMs01621473

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C18H20N2O3S/c21-18(19-14-15-7-2-1-3-8-15)16-9-6-10-17(13-16)24(22,23)20-11-4-5-12-20/h1-3,6-10,13H,4-5,11-12,14H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8384 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -3.76485	SlogP: 2.6675	Reactive groups: 0

Topological Properties
Globularity: 0.0756634	Sterimol/B1: 2.75941	Sterimol/B2: 4.2806	Sterimol/B3: 4.63236
Sterimol/B4: 5.37863	Sterimol/L: 17.5715

Surface and Volume Properties
Accessible surface: 608.059	Positive charged surface: 359.27	Negative charged surface: 248.789	Volume: 321.875
Hydrophobic surface: 501.686	Hydrophilic surface: 106.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.